1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one

C23H24N4O5 — CID 547088

IUPAC1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one
SMILESO=C1C2(Cc3ccc([N+](=O)[O-])cc3)CN3CCN(C2)CC1(Cc1ccc([N+](=O)[O-])cc1)C3
InChIInChI=1S/C23H24N4O5/c28-21-22(11-17-1-5-19(6-2-17)26(29)30)13-24-9-10-25(14-22)16-23(21,15-24)12-18-3-7-20(8-4-18)27(31)32/h1-8H,9-16H2
InChIKeyVHQXHMVLDNNIBI-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.47
Rot. Bonds6

About 1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one

1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one (PubChem CID 547088) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one.

Molecular Properties

Compound Name1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one
PubChem CID547088
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one
SMILESO=C1C2(Cc3ccc([N+](=O)[O-])cc3)CN3CCN(C2)CC1(Cc1ccc([N+](=O)[O-])cc1)C3
InChIInChI=1S/C23H24N4O5/c28-21-22(11-17-1-5-19(6-2-17)26(29)30)13-24-9-10-25(14-22)16-23(21,15-24)12-18-3-7-20(8-4-18)27(31)32/h1-8H,9-16H2
InChIKeyVHQXHMVLDNNIBI-UHFFFAOYSA-N
XLogP2.47
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
4,4-dimethyl-1-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 65420529
3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 59410316
1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 70071583
CID 69274468
CID 69274468
bis[(4-nitrophenyl)methyl]-oxophosphanium
CID 22169102
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088
2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone
CID 154559005
2-[(4-nitrophenyl)methyl]-1,2-oxazolidine
CID 162439439
2-[(4-nitrophenyl)methyl]-1,3-dihydroinden-2-amine
CID 65421595

Frequently Asked Questions

What is the IUPAC name of 1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one?
The IUPAC name of 1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one (CID 547088) is 1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one.
What is the SMILES notation for 1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one?
The canonical SMILES for 1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one is O=C1C2(Cc3ccc([N+](=O)[O-])cc3)CN3CCN(C2)CC1(Cc1ccc([N+](=O)[O-])cc1)C3.
What is the InChIKey of 1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one?
The InChIKey is VHQXHMVLDNNIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c28-21-22(11-17-1-5-19(6-2-17)26(29)30)13-24-9-10-25(14-22)16-23(21,15-24)12-18-3-7-20(8-4-18)27(31)32/h1-8H,9-16H2.
What are the key properties of 1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one?
1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one has a molecular weight of 436.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one is sourced from PubChem (CID 547088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).